2-(4-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]acetamide

C19H19BrFNO4S — CID 3937508

IUPAC2-(4-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(COc1ccc(Br)cc1)N(Cc1ccc(F)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H19BrFNO4S/c20-15-3-7-18(8-4-15)26-12-19(23)22(17-9-10-27(24,25)13-17)11-14-1-5-16(21)6-2-14/h1-8,17H,9-13H2
InChIKeyGDBYWNCGOLOZRJ-UHFFFAOYSA-N
MW456.33 g/mol
LogP3.18
Rot. Bonds6

About 2-(4-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]acetamide

2-(4-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 3937508) has the molecular formula C19H19BrFNO4S and a molecular weight of 456.33 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID3937508
Molecular FormulaC19H19BrFNO4S
Molecular Weight456.33 g/mol
Exact Mass455.02
IUPAC Name2-(4-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(COc1ccc(Br)cc1)N(Cc1ccc(F)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H19BrFNO4S/c20-15-3-7-18(8-4-15)26-12-19(23)22(17-9-10-27(24,25)13-17)11-14-1-5-16(21)6-2-14/h1-8,17H,9-13H2
InChIKeyGDBYWNCGOLOZRJ-UHFFFAOYSA-N
XLogP3.18
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.33
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)acetamide
CID 663596
2-(4-tert-butylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 40961851
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 35525279
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide
CID 7123356
2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 18818107
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide
CID 7986144
2-(4-bromophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 40850160
N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-2-(2-methylphenoxy)acetamide
CID 18817893
N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-2-(4-methoxyphenoxy)acetamide
CID 3355244
N-[(3-bromophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-ethylphenoxy)acetamide
CID 41096612
N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenoxy)acetamide
CID 4653805
N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-phenoxyacetamide
CID 3348138

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-(4-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]acetamide (CID 3937508) is 2-(4-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-(4-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-(4-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]acetamide is O=C(COc1ccc(Br)cc1)N(Cc1ccc(F)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(4-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is GDBYWNCGOLOZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrFNO4S/c20-15-3-7-18(8-4-15)26-12-19(23)22(17-9-10-27(24,25)13-17)11-14-1-5-16(21)6-2-14/h1-8,17H,9-13H2.
What are the key properties of 2-(4-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]acetamide?
2-(4-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 456.33 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 3937508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).